2-[2-[(3aS,10aR)-4-oxo-5-(pyridin-4-ylmethyl)-2,3,3a,10a-tetrahydro-1H-cyclopenta[b][1,5]benzodiazepin-10-yl]-2-oxoethyl]isoindole-1,3-dione;hydrochloride

C28H25ClN4O4 — CID 139697517

IUPAC2-[2-[(3aS,10aR)-4-oxo-5-(pyridin-4-ylmethyl)-2,3,3a,10a-tetrahydro-1H-cyclopenta[b][1,5]benzodiazepin-10-yl]-2-oxoethyl]isoindole-1,3-dione;hydrochloride
SMILESCl.O=C1c2ccccc2C(=O)N1CC(=O)N1c2ccccc2N(Cc2ccncc2)C(=O)[C@H]2CCC[C@H]21
InChIInChI=1S/C28H24N4O4.ClH/c33-25(17-31-26(34)19-6-1-2-7-20(19)27(31)35)32-22-11-5-8-21(22)28(36)30(16-18-12-14-29-15-13-18)23-9-3-4-10-24(23)32;/h1-4,6-7,9-10,12-15,21-22H,5,8,11,16-17H2;1H/t21-,22+;/m0./s1
InChIKeyIEKAFHZTKMGPLH-UMIAIAFLSA-N
MW516.99 g/mol
LogP3.85
Rot. Bonds4

About 2-[2-[(3aS,10aR)-4-oxo-5-(pyridin-4-ylmethyl)-2,3,3a,10a-tetrahydro-1H-cyclopenta[b][1,5]benzodiazepin-10-yl]-2-oxoethyl]isoindole-1,3-dione;hydrochloride

2-[2-[(3aS,10aR)-4-oxo-5-(pyridin-4-ylmethyl)-2,3,3a,10a-tetrahydro-1H-cyclopenta[b][1,5]benzodiazepin-10-yl]-2-oxoethyl]isoindole-1,3-dione;hydrochloride (PubChem CID 139697517) has the molecular formula C28H25ClN4O4 and a molecular weight of 516.99 g/mol. Its IUPAC name is 2-[2-[(3aS,10aR)-4-oxo-5-(pyridin-4-ylmethyl)-2,3,3a,10a-tetrahydro-1H-cyclopenta[b][1,5]benzodiazepin-10-yl]-2-oxoethyl]isoindole-1,3-dione;hydrochloride.

Molecular Properties

Compound Name2-[2-[(3aS,10aR)-4-oxo-5-(pyridin-4-ylmethyl)-2,3,3a,10a-tetrahydro-1H-cyclopenta[b][1,5]benzodiazepin-10-yl]-2-oxoethyl]isoindole-1,3-dione;hydrochloride
PubChem CID139697517
Molecular FormulaC28H25ClN4O4
Molecular Weight516.99 g/mol
Exact Mass516.16
IUPAC Name2-[2-[(3aS,10aR)-4-oxo-5-(pyridin-4-ylmethyl)-2,3,3a,10a-tetrahydro-1H-cyclopenta[b][1,5]benzodiazepin-10-yl]-2-oxoethyl]isoindole-1,3-dione;hydrochloride
SMILESCl.O=C1c2ccccc2C(=O)N1CC(=O)N1c2ccccc2N(Cc2ccncc2)C(=O)[C@H]2CCC[C@H]21
InChIInChI=1S/C28H24N4O4.ClH/c33-25(17-31-26(34)19-6-1-2-7-20(19)27(31)35)32-22-11-5-8-21(22)28(36)30(16-18-12-14-29-15-13-18)23-9-3-4-10-24(23)32;/h1-4,6-7,9-10,12-15,21-22H,5,8,11,16-17H2;1H/t21-,22+;/m0./s1
InChIKeyIEKAFHZTKMGPLH-UMIAIAFLSA-N
XLogP3.85
TPSA90.89 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.99
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[(3aS,10aR)-4-oxo-5-(pyridin-4-ylmethyl)-2,3,3a,10a-tetrahydro-1H-cyclopenta[b][1,5]benzodiazepin-10-yl]-2-oxoethyl]isoindole-1,3-dione;hydrochloride?
The IUPAC name of 2-[2-[(3aS,10aR)-4-oxo-5-(pyridin-4-ylmethyl)-2,3,3a,10a-tetrahydro-1H-cyclopenta[b][1,5]benzodiazepin-10-yl]-2-oxoethyl]isoindole-1,3-dione;hydrochloride (CID 139697517) is 2-[2-[(3aS,10aR)-4-oxo-5-(pyridin-4-ylmethyl)-2,3,3a,10a-tetrahydro-1H-cyclopenta[b][1,5]benzodiazepin-10-yl]-2-oxoethyl]isoindole-1,3-dione;hydrochloride.
What is the SMILES notation for 2-[2-[(3aS,10aR)-4-oxo-5-(pyridin-4-ylmethyl)-2,3,3a,10a-tetrahydro-1H-cyclopenta[b][1,5]benzodiazepin-10-yl]-2-oxoethyl]isoindole-1,3-dione;hydrochloride?
The canonical SMILES for 2-[2-[(3aS,10aR)-4-oxo-5-(pyridin-4-ylmethyl)-2,3,3a,10a-tetrahydro-1H-cyclopenta[b][1,5]benzodiazepin-10-yl]-2-oxoethyl]isoindole-1,3-dione;hydrochloride is Cl.O=C1c2ccccc2C(=O)N1CC(=O)N1c2ccccc2N(Cc2ccncc2)C(=O)[C@H]2CCC[C@H]21.
What is the InChIKey of 2-[2-[(3aS,10aR)-4-oxo-5-(pyridin-4-ylmethyl)-2,3,3a,10a-tetrahydro-1H-cyclopenta[b][1,5]benzodiazepin-10-yl]-2-oxoethyl]isoindole-1,3-dione;hydrochloride?
The InChIKey is IEKAFHZTKMGPLH-UMIAIAFLSA-N. The full InChI is InChI=1S/C28H24N4O4.ClH/c33-25(17-31-26(34)19-6-1-2-7-20(19)27(31)35)32-22-11-5-8-21(22)28(36)30(16-18-12-14-29-15-13-18)23-9-3-4-10-24(23)32;/h1-4,6-7,9-10,12-15,21-22H,5,8,11,16-17H2;1H/t21-,22+;/m0./s1.
What are the key properties of 2-[2-[(3aS,10aR)-4-oxo-5-(pyridin-4-ylmethyl)-2,3,3a,10a-tetrahydro-1H-cyclopenta[b][1,5]benzodiazepin-10-yl]-2-oxoethyl]isoindole-1,3-dione;hydrochloride?
2-[2-[(3aS,10aR)-4-oxo-5-(pyridin-4-ylmethyl)-2,3,3a,10a-tetrahydro-1H-cyclopenta[b][1,5]benzodiazepin-10-yl]-2-oxoethyl]isoindole-1,3-dione;hydrochloride has a molecular weight of 516.99 g/mol, XLogP of 3.85, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(3aS,10aR)-4-oxo-5-(pyridin-4-ylmethyl)-2,3,3a,10a-tetrahydro-1H-cyclopenta[b][1,5]benzodiazepin-10-yl]-2-oxoethyl]isoindole-1,3-dione;hydrochloride is sourced from PubChem (CID 139697517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).